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Hamiltonian and Orbital Property Prediction on QH9 geo dynamic (test)
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84.97
MAE Diagonal Hamiltonian [10^-6 Eh]
DEQHNet
81.6892
103.8346
125.98
148.1254
Jun 6, 2024
Aug 6, 2024
Oct 7, 2024
Dec 8, 2024
Feb 7, 2025
Apr 10, 2025
Jun 11, 2025
MAE Diagonal Hamiltonian [10^-6 Eh]
MAE Non-Diagonal Hamiltonian [10^-6 Eh]
MAE All Hamiltonian [10^-6 Eh]
MAE Orbital Energies [10^-6 Eh]
Fidelity Orbital Coefficients [10^-2]
Updated 2mo ago
Evaluation Results
Method
Method
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MAE Diagonal Hamiltonian [10^-6 Eh]
MAE Non-Diagonal Hamiltonian [10^-6 Eh]
MAE All Hamiltonian [10^-6 Eh]
MAE Orbital Energies [10^-6 Eh]
Fidelity Orbital Coefficients [10^-2]
DEQHNet
2024.06
84.97
60.04
62.14
1,864.06
99.92
QHNetV2
2025.06
87.98
31.67
35.6
270.02
98.77
QHNet
2024.06
149.62
92.88
96.85
834.47
94.45
QHNet
2025.06
166.99
95.25
100.19
843.14
94.95
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